IngredientID 10904

Annonacin-10-one

C35H62O7

Relationship Network

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 10904
Core Entity Id: 15284
Source Entity Count: 1
Preferred Name: Annonacin-10-one
Name En
Pubchem Id: 180161
Smiles Canonical: CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(=O)CCCCCC(CC2=CC(OC2=O)C)O)O)O
Molecular Formula: C35H62O7
Molecular Weight: 594.8740
Inchikey: WVAPCAKZINGVII-FYEQENAWSA-N
Inchi: InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3/t27-,30+,31+,32+,33+,34?/m0/s1
Isomeric Smiles: CCCCCCCCCCCC[C@H]([C@H]1CCC(O1)[C@@H](CCCCC(=O)CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O
Cas Id
Ob Score
Mol Logp: 7.2695
Num H Donors: 3
Num H Acceptors: 7
Num Rotatable Bonds: 26
Drug Likeness: 0.0710
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Annonacin-10-one

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Annonacin-10-one

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Annonacin-10-one

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Annonacin-10-one

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

山番荔枝

Role

TCM_name

Source

TCMBank

Preferred

Name

SHAN FAN LI ZHI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Montana Custardapple*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

123266-21-7

Role

alias

Source

itcmdb_public

Preferred

Name

123266-21-7

Role

alias

Source

HERB_v2

Preferred

Name

2(5H)-Furanone, 3-((2R,13R)-2,13-dihydroxy-8-oxo-13-((2R,5R)-tetrahydro-5-((1R)-1-ydroxytridecyl)-2-furanyl)tridecyl)-5-methyl-, (5S)-

Role

alias

Source

itcmdb_public

Preferred

Name

2(5H)-Furanone, 3-((2R,13R)-2,13-dihydroxy-8-oxo-13-((2R,5R)-tetrahydro-5-((1R)-1-ydroxytridecyl)-2-furanyl)tridecyl)-5-methyl-, (5S)-

Role

alias

Source

HERB_v2

Preferred

Name

3-{2,13-Dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxotridecyl}-5-methylfuran-2(5H)-one

Role

alias

Source

itcmdb_public

Preferred

Name

3-{2,13-Dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxotridecyl}-5-methylfuran-2(5H)-one

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID20924431

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID20924431

Role

alias

Source

HERB_v2

Preferred

Name

Cis-annonacin-10-one

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

cis-Annonacin-10-one

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

4-[2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxotridecyl]-3-methyl-2H-uran-5-one

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:171854

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

山番荔枝SHAN FAN LI ZHIMontana Custardapple*123266-21-72(5H)-Furanone, 3-((2R,13R)-2,13-dihydroxy-8-oxo-13-((2R,5R)-tetrahydro-5-((1R)-1-ydroxytridecyl)-2-furanyl)tridecyl)-5-methyl-, (5S)-3-{2,13-Dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxotridecyl}-5-methylfuran-2(5H)-oneDTXSID20924431Cis-annonacin-10-one4-[2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxotridecyl]-3-methyl-2H-uran-5-oneCHEBI:171854

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN016223HBIN020814

Npass

NPC204686NPC134885

Tcmid

13151316

Pub Chem

18016113175315614456327

Tcmbank

TCMBANKIN045076TCMBANKIN021000TCMBANKIN061021

Etcm Ingredient

Annonacin-10-onecis-Annonacin-10-one

Itcmdb Generated

ITX-INGREDIENT-E326E24E2D76ITX-INGREDIENT-F4AA8278E532ITX-INGREDIENT-0E292E193F65ITX-INGREDIENT-9F2818CE0A6B

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3/t27-,30+,31+,32+,33+,34?/m0/s1

Mol Wt

594.8740000000007

Smiles

CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(=O)CCCCCC(CC2=CC(OC2=O)C)O)O)O

Mol Log P

7.26950000000001

In Ch Ikey

WVAPCAKZINGVII-FYEQENAWSA-N

Tcm Name

山番荔枝

Tcm Name2

SHAN FAN LI ZHI

Mol2 Path

/TCM_database/2007_3d_all/01315.mol2

Reference

4617, 5035

Num Hdonors

Tcm Name En

Montana Custardapple*

Drug Likeness

0.071

Num Hacceptors

Isomeric Smiles

CCCCCCCCCCCC[C@H]([C@H]1CCC(O1)[C@@H](CCCCC(=O)CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O

Canonical Smiles

CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(=O)CCCCCC(CC2=CC(OC2=O)C)O)O)O

Herb Alias Names

123266-21-7DTXSID209244312(5H)-Furanone, 3-((2R,13R)-2,13-dihydroxy-8-oxo-13-((2R,5R)-tetrahydro-5-((1R)-1-ydroxytridecyl)-2-furanyl)tridecyl)-5-methyl-, (5S)-3-{2,13-Dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxotridecyl}-5-methylfuran-2(5H)-one

Molecular Weight

594.450

Molecular Weight

594.9 g/mol

Molecular Formula

C35H62O7

Molecular Formula

C35H62O7

Molecular Formula

C35H62O7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.870

Quantitative Estimate Of Drug Likeness（Qed）

0.081